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BDBM50401423

E3L055092
Internal ID: BDB055092
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055092/BDB055092.sdf
Basic Properties
Compound ID
E3L055092
Internal ID
BDB055092
Molecular formula
C25H30ClN7O2
Molecular weight
496.015000
Exact mass
495.214951
XLogP
3.8373
TPSA
86.5500
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
WWBDOTXIOLYQNH-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cccc(OCCN(C)C)c5)[nH]c34)CC2)no1
Aliases
BDBM50401423 (preferred) 2-[3-[6-chloro-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine (source_name) BDBM50401423 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401423 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401423 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71454002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cccc(OCCN(C)C)c5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055092/BDB055092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055092/BDB055092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055092/BDB055092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055092/BDB055092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055092/BDB055092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401423 IC50 130 nM Moderate DOI: 10.1021/jm300952s
PMID: 23043539 		1